N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

C19H16F2N4O5S — CID 4279625

IUPACN-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCCN2C(=O)SC(=Cc3ccc(OC(F)F)cc3)C2=O)ccc1=O
InChIInChI=1S/C19H16F2N4O5S/c1-24-15(26)7-6-13(23-24)16(27)22-8-9-25-17(28)14(31-19(25)29)10-11-2-4-12(5-3-11)30-18(20)21/h2-7,10,18H,8-9H2,1H3,(H,22,27)
InChIKeyTWCXFWYCKVGMJK-UHFFFAOYSA-N
MW450.42 g/mol
LogP1.85
Rot. Bonds7

About N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 4279625) has the molecular formula C19H16F2N4O5S and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID4279625
Molecular FormulaC19H16F2N4O5S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC NameN-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCCN2C(=O)SC(=Cc3ccc(OC(F)F)cc3)C2=O)ccc1=O
InChIInChI=1S/C19H16F2N4O5S/c1-24-15(26)7-6-13(23-24)16(27)22-8-9-25-17(28)14(31-19(25)29)10-11-2-4-12(5-3-11)30-18(20)21/h2-7,10,18H,8-9H2,1H3,(H,22,27)
InChIKeyTWCXFWYCKVGMJK-UHFFFAOYSA-N
XLogP1.85
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 2471183
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-ethoxybenzamide
CID 26202606
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 17479739
6-chloro-N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 27512930
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51201885
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16620541
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054188
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55339626
2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide
CID 55339477
N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 2469291
1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
CID 2375561

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 4279625) is N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NCCN2C(=O)SC(=Cc3ccc(OC(F)F)cc3)C2=O)ccc1=O.
What is the InChIKey of N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is TWCXFWYCKVGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5S/c1-24-15(26)7-6-13(23-24)16(27)22-8-9-25-17(28)14(31-19(25)29)10-11-2-4-12(5-3-11)30-18(20)21/h2-7,10,18H,8-9H2,1H3,(H,22,27).
What are the key properties of N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 4279625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).